A theoretical study of the kinetics and mechanism of second-order intermolecular C.) cloadd it ion of 2-Ethyny1-2,3-Dihydrofurane and Phenyl Azide was performed using DFT method at 101.111 le) cl of theory with 6-31 PrEG(d,p) basis set at 298.15K. Equilibrium molecular geometries and harmonic ) ihrational frequencies ofthe reactants, transition state, and product were calculated. The kinetic an...

selectfluor [1-(chloro methyl) -4-flouro -1,4-di azonia bicyclo[2,2,2] octane bis (tetraflouro-borate)] catalyzed the preparation of quinoxaline and 2,3-dihydo pyrazine derivatives through one -pot condensation of 1,2-di amines with 1,2-di carbonyls in solvent and under solvent- free conditions. this catalyst is commercially available, inexpensive, reusable, stable to air and moisture, and rela...

It remains unclear whether dicofol should be defined as a persistent organic pollutant. Its environmental persistence has gained attention. This study focused on its degradation by cellulase. Cellulase was separated using a gel chromatogram, and its degradation activity towards dicofol involved its endoglucanase activity. By analyzing the kinetic parameters of cellulase reacting with mixed subs...

The rate of GTP hydrolysis by microtubules has been measured at tubulin subunit concentrations where microtubules undergo net disassembly. This was made possible by using microtubules stabilized against disassembly by reaction with ethylene glycol bis-(succinimidylsuccinate) (EGS) as sites for the addition of tubulin-GTP subunits. The tubulin subunit concentration was varied from 25 to 90% of t...

reactants, reagents, and catalysts. A wide variety of performances of transition-metal catalysts are considerably dependent on the electronic states belonging to d-orbital electrons having dif ferent oxidative or spin states designed by coordinated ligands. To explore high-performance catalysts, analytical investigation based on electronic states is necessary, and theoretical calculations are i...

The formation of polycyclic aromatic hydrocarbons (PAH) and soot has become one of the central themes of research activities in the area of combustion and pyrolysis of hydrocarbon fuels. The interest in the subject stems mostly from environmental concerns on pollutant emission from combustion devices. The research activities span experimental, theoretical, and computational efforts and cover a ...

A simplified reaction mechanism for propane combustion has been derived. This scheme is based on two competitive fuel decomposition reactions. Further, the combustion of hydrogen has been used to derive the concentrations of the intermediate reactive species, and the kinetic parameters for the rate equations are estimated through comparison of the species concentrations calculated using detaile...